methyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-methylpiperidine-4-carboxylate

C19H29N3O2 — CID 178129317

IUPACmethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(c2ccc(N)c(NC3CCCC3)c2)CC1
InChIInChI=1S/C19H29N3O2/c1-19(18(23)24-2)9-11-22(12-10-19)15-7-8-16(20)17(13-15)21-14-5-3-4-6-14/h7-8,13-14,21H,3-6,9-12,20H2,1-2H3
InChIKeyDWWLOBXUJUUWRH-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.40
Rot. Bonds4

About methyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-methylpiperidine-4-carboxylate

methyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-methylpiperidine-4-carboxylate (PubChem CID 178129317) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is methyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-methylpiperidine-4-carboxylate
PubChem CID178129317
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Namemethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(c2ccc(N)c(NC3CCCC3)c2)CC1
InChIInChI=1S/C19H29N3O2/c1-19(18(23)24-2)9-11-22(12-10-19)15-7-8-16(20)17(13-15)21-14-5-3-4-6-14/h7-8,13-14,21H,3-6,9-12,20H2,1-2H3
InChIKeyDWWLOBXUJUUWRH-UHFFFAOYSA-N
XLogP3.40
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Aep-IN-1
CID 164516839
Ethyl 1-[4-amino-3-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-4-carboxylate
CID 168297073
Methyl 1-(2-amino-6-fluorophenyl)piperidine-4-carboxylate
CID 70650852
Ethyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-fluoropiperidine-4-carboxylate
CID 178129314
Ethyl 1-[3-(cyclopentylamino)-4-nitrophenyl]-4-fluoropiperidine-4-carboxylate
CID 178129428
Methyl 1-(4-aminophenyl)piperidine-4-carboxylate
CID 45496772
1-(3-Amino-phenyl)-piperidine-4-carboxylic acid ethyl ester
CID 22060555
Ethyl 1-(2-aminophenyl)piperidine-4-carboxylate
CID 34178167
4-[4-(4-Amino-phenyl)-piperazin-1-yl]-butyric acid methyl ester
CID 43461626
N-{5-(acetylamino)-2-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}-2,2-dimethylpropanamide
CID 57937309
N-{5-(acetylamino)-2-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}-2,2-dimethylbutanamide
CID 57937321
ethyl 1-[4-[[(2S)-2-aminobutyl]amino]phenyl]-4-methylpiperidine-4-carboxylate
CID 57970437

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-methylpiperidine-4-carboxylate (CID 178129317) is methyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-methylpiperidine-4-carboxylate is COC(=O)C1(C)CCN(c2ccc(N)c(NC3CCCC3)c2)CC1.
What is the InChIKey of methyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-methylpiperidine-4-carboxylate?
The InChIKey is DWWLOBXUJUUWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-19(18(23)24-2)9-11-22(12-10-19)15-7-8-16(20)17(13-15)21-14-5-3-4-6-14/h7-8,13-14,21H,3-6,9-12,20H2,1-2H3.
What are the key properties of methyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-methylpiperidine-4-carboxylate?
methyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-amino-3-(cyclopentylamino)phenyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 178129317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).